Calculated Physicochemical Properties of Glycerol-Derived Solvents to Drive Plastic Waste Recycling

Benchmarking Semiempirical QM Methods for Calculating the Dipole Moment of Organic Molecules

(2022) Ademola Soyemi et al.   JOURNAL OF PHYSICAL CHEMISTRY A

In Silico Prediction of Human and Rat Liver Microsomal Stability via Machine Learning Methods

(2022) Longqiang Li et al.   CHEMICAL RESEARCH IN TOXICOLOGY

Biofuel Additives: Thermodynamic Studies of Glycerol Ethers

(2022) Irina V. Andreeva et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Deep Learning-Based Increment Theory for Formation Enthalpy Predictions

(2022) Lung-Yi Chen et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Microplastics are everywhere — but are they harmful?

(2021) XiaoZhi Lim   NATURE

Polymer Chemistry Applications of Cyrene and its Derivative Cygnet 0.0 as Safer Replacements for Polar Aprotic Solvents

(2021) Roxana A. Milescu et al.   ChemSusChem

Reducing Antisolvent Use in the STRAP Process by Enabling a Temperature‐Controlled Polymer Dissolution and Precipitation for the Recycling of Multilayer Plastic Films

(2021) Kevin L. Sánchez‐Rivera et al.   ChemSusChem

Computational Approach for Rapidly Predicting Temperature‐Dependent Polymer Solubilities Using Molecular‐Scale Models

(2021) Panzheng Zhou et al.   ChemSusChem

Next generation pure component property estimation models: With and without machine learning techniques

(2021) Abdulelah S. Alshehri et al.   AICHE JOURNAL

Glycerol‐derived solvents containing two or three distinct functional groups enabled by trifluoroethyl glycidyl ether

(2021) Shuai Qian et al.   AICHE JOURNAL

Synthesis and properties of symmetric glycerol-derived 1,2,3-triethers and 1,3-diether-2-ketones for CO2 absorption

(2021) Shuai Qian et al.   CHEMICAL ENGINEERING SCIENCE

Glycerol valorisation towards biofuel additivities: Thermodynamic studies of glycerol ethers

(2021) Irina V. Andreeva et al.   CHEMICAL ENGINEERING SCIENCE

New Technologies are Needed to Improve the Recycling and Upcycling of Waste Plastics

(2021) Arthur J. Ragauskas et al.   ChemSusChem

A deep learning approach for the blind logP prediction in SAMPL6 challenge

(2020) Samarjeet Prasad et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Ranking environmental degradation trends of plastic marine debris based on physical properties and molecular structure

(2020) Kyungjun Min et al.   Nature Communications

Robust Atomistic Modeling of Materials, Organometallic, and Biochemical Systems

(2020) Sebastian Spicher et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

A Deep Learning Solvent-Selection Paradigm Powered by a Massive Solvent/Nonsolvent Database for Polymers

(2020) Anand Chandrasekaran et al.   MACROMOLECULES

Properties of symmetric 1,3-diethers based on glycerol skeletons for CO2 absorption

(2020) Shuai Qian et al.   FLUID PHASE EQUILIBRIA

Influence of multifluorophenyloxy terminus on the mesomorphism of the alkoxy and alkyl cyanobiphenyl compounds in search of new ambient nematic liquid crystals and mixtures

(2020) Kunlun Wang et al.   LIQUID CRYSTALS

Composition of Plastic Fractions in Waste Streams: Toward More Efficient Recycling and Utilization

(2019) Ville Lahtela et al.   Polymers

GFN2-xTB—An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions

(2019) Christoph Bannwarth et al.   Journal of Chemical Theory and Computation

Exploration of Chemical Compound, Conformer, and Reaction Space with Meta-Dynamics Simulations Based on Tight-Binding Quantum Chemical Calculations

(2019) Stefan Grimme   Journal of Chemical Theory and Computation

Synthesis and properties of fluorine tail-terminated cyanobiphenyls and terphenyls for chemoresponsive liquid crystals

(2019) Kunlun Wang et al.   LIQUID CRYSTALS

Analyzing Learned Molecular Representations for Property Prediction

(2019) Kevin Yang et al.   Journal of Chemical Information and Modeling

Glycerol-Derived Solvents: Synthesis and Properties of Symmetric Glyceryl Diethers

(2019) Alejandro Leal-Duaso et al.   ACS Sustainable Chemistry & Engineering

Critical assessment of the Hildebrand and Hansen solubility parameters for polymers

(2019) Shruti Venkatram et al.   Journal of Chemical Information and Modeling

New room temperature nematogens by cyano tail termination of alkoxy and alkylcyanobiphenyls and their anchoring behavior on metal salt-decorated surface

(2019) Kunlun Wang et al.   LIQUID CRYSTALS

AqSolDB, a curated reference set of aqueous solubility and 2D descriptors for a diverse set of compounds

(2019) Murat Cihan Sorkun et al.   Scientific Data

Closed-Loop Recycling of Polymers Using Solvents : Remaking plastics for a circular economy

(2019) James Sherwood   Johnson Matthey Technology Review

Deep neural network in QSAR studies using deep belief network

(2018) Fahimeh Ghasemi et al.   APPLIED SOFT COMPUTING

Synthesis and properties of hydroxy tail-terminated cyanobiphenyl liquid crystals

(2018) Kunlun Wang et al.   LIQUID CRYSTALS

In Silico Prediction of Physicochemical Properties of Environmental Chemicals Using Molecular Fingerprints and Machine Learning

(2017) Qingda Zang et al.   Journal of Chemical Information and Modeling

Glycerol as a source of designer solvents: physicochemical properties of low melting mixtures containing glycerol ethers and ammonium salts

(2017) Alejandro Leal-Duaso et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Production, use, and fate of all plastics ever made

(2017) Roland Geyer et al.   Science Advances

Chemical recycling of waste plastics for new materials production

(2017) AliReza Rahimi et al.   Nature Reviews Chemistry

The Halogen Bond

(2016) Gabriella Cavallo et al.   CHEMICAL REVIEWS

The development of models to predict melting and pyrolysis point data associated with several hundred thousand compounds mined from PATENTS

(2016) Igor V. Tetko et al.   Journal of Cheminformatics

1,2,3-Trimethoxypropane: A Glycerol-Derived Physical Solvent for CO2 Absorption

(2016) Brian S. Flowers et al.   ACS Sustainable Chemistry & Engineering

Deep Neural Nets as a Method for Quantitative Structure–Activity Relationships

(2015) Junshui Ma et al.   Journal of Chemical Information and Modeling

The octanol-water partition coefficient: Strengths and limitations

(2013) Joop L.M. Hermens et al.   ENVIRONMENTAL TOXICOLOGY AND CHEMISTRY

1,2,3-Trimethoxypropane, a glycerol-based solvent with low toxicity: new utilization for the reduction of nitrile, nitro, ester, and acid functional groups with TMDS and a metal catalyst

(2013) Marc Sutter et al.   GREEN CHEMISTRY

Glycerol based solvents: synthesis, properties and applications

(2013) José I. García et al.   GREEN CHEMISTRY

Deep Architectures and Deep Learning in Chemoinformatics: The Prediction of Aqueous Solubility for Drug-Like Molecules

(2013) Alessandro Lusci et al.   Journal of Chemical Information and Modeling

Recycling of extruded polystyrene wastes by dissolution and supercritical CO2 technology

(2012) Cristina Gutiérrez et al.   Journal of Material Cycles and Waste Management

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Dissolution of polystyrene into cyclic monoterpenes present in tree essential oils

(2011) Sota Shikata et al.   Journal of Material Cycles and Waste Management

Open Babel: An open chemical toolbox

(2011) Noel M O'Boyle et al.   Journal of Cheminformatics

Green solvents from glycerol. Synthesis and physico-chemical properties of alkyl glycerol ethers

(2010) José I. García et al.   GREEN CHEMISTRY

COSMO-RS: An Alternative to Simulation for Calculating Thermodynamic Properties of Liquid Mixtures

(2010) Andreas Klamt et al.   Annual Review of Chemical and Biomolecular Engineering

Chemical recycling of polymers from Waste Electric and Electronic Equipment

(2009) D.S. Achilias et al.   JOURNAL OF APPLIED POLYMER SCIENCE

Dissolution of polystyrene into p-cymene and related substances in tree leaf oils

(2009) Kazuyuki Hattori et al.   JOURNAL OF WOOD SCIENCE

Recycling of polymers from plastic packaging materials using the dissolution–reprecipitation technique

(2009) D. S. Achilias et al.   POLYMER BULLETIN

Chemical recycling of plastics using sub- and supercritical fluids

(2008) Motonobu Goto   JOURNAL OF SUPERCRITICAL FLUIDS